CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6734 (3015)

Formula C₁₈H₁₉NO₅

MW 329.35

InChIKey URPVDDXMEZAEJY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.7

logP 2.7261

PSA 58.92

MR 92.944

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.97262

PM7_Total_Energy_ev -4127.64786

PM7_Electronic_Energy_ev -32441.74215

PM7_Dipole_Debye 4.26055

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.248

PM7_LUMO_Energy_ev -0.697

PM7_COSMO_Area_square_ang 326.84

PM7_COSMO_Volue_cubic_ang 382.85

PM7_Electron_Affinity_ev 0.697

PM7_Ionization_Energy_ev 8.248

PM7_Energy_Gap_ev 7.551

PM7_Global_Hardness_ev 3.7755

PM7_Global_Softness_ev 0.2648655807177857

PM7_Chemical_Potential_ev -4.4725

PM7_Electronigativity_ev 4.4725

PM7_Back_Donation_Energy_ev -0.943875

PM7_Electrophilicity_ev 2.6490870414514633

OPENEYE_Name 1,2,3,4-tetramethoxy-10-methyl-acridin-9-one

SMILES c1ccc2c(c1)c(=O)c3c(n2C)c(c(c(c3OC)OC)OC)OC

Canonical_SMILES COc1c(OC)c(OC)c2c(c1OC)n(C)c1c(c2=O)cccc1

InChI 1/C18H19NO5/c1-19-11-9-7-6-8-10(11)14(20)12-13(19)16(22-3)18(24-5)17(23-4)15(12)21-2/h6-9H,1-5H3

InChI_3D 1S/C18H19NO5/c1-19-11-9-7-6-8-10(11)14(20)12-13(19)16(22-3)18(24-5)17(23-4)15(12)21-2/h6-9H,1-5H3

AuxInfo 1/0/N:14,15,16,17,18,1,2,3,4,5,7,6,8,13,9,10,11,12,19,20,21,22,23,24/rA:43nCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;s6;s8;d9;d10s11;s5s6;;;;;;s7s8s14;d13;s9s15;s10s16;s11s17;s12s18;s1;s2;s3;s4;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;0,-1.0057,0;.8679,.5079,0;.8679,-1.5033,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.3415,.5094,0;4.3422,-1.5068,0;5.2154,.0028,0;5.2158,-1.0053,0;2.6012,.5067,0;2.6029,-2.5046,0;3.4716,2.7579,0;5.2059,-3.7577,0;6.0824,1.5022,0;6.9479,-1.0071,0;2.6038,-1.5046,0;2.5985,1.5067,0;4.3385,2.2594,0;4.3404,-3.2568,0;6.0818,.5022,0;6.0813,-1.5062,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;.8677,-2.0033,0;3.1029,-2.5051,0;2.1029,-2.5041,0;2.6024,-3.0046,0;3.7208,3.1913,0;3.2223,2.3245,0;3.0381,3.0071,0;5.4564,-3.3249,0;4.9555,-4.1904,0;5.6387,-4.0081,0;5.5824,1.5026,0;6.5824,1.5019,0;6.0828,2.0022,0;6.6983,-.5738,0;7.1974,-1.4404,0;7.3811,-.7575,0;

Duplicates ChEBI6734

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6734.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6734.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6734.sdf

Formula	C₁₈H₁₉NO₅
MW	329.35
InChIKey	URPVDDXMEZAEJY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.7
logP	2.7261
PSA	58.92
MR	92.944
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.97262
PM7_Total_Energy_ev	-4127.64786
PM7_Electronic_Energy_ev	-32441.74215
PM7_Dipole_Debye	4.26055
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.248
PM7_LUMO_Energy_ev	-0.697
PM7_COSMO_Area_square_ang	326.84
PM7_COSMO_Volue_cubic_ang	382.85
PM7_Electron_Affinity_ev	0.697
PM7_Ionization_Energy_ev	8.248
PM7_Energy_Gap_ev	7.551
PM7_Global_Hardness_ev	3.7755
PM7_Global_Softness_ev	0.2648655807177857
PM7_Chemical_Potential_ev	-4.4725
PM7_Electronigativity_ev	4.4725
PM7_Back_Donation_Energy_ev	-0.943875
PM7_Electrophilicity_ev	2.6490870414514633
OPENEYE_Name	1,2,3,4-tetramethoxy-10-methyl-acridin-9-one
SMILES	c1ccc2c(c1)c(=O)c3c(n2C)c(c(c(c3OC)OC)OC)OC
Canonical_SMILES	COc1c(OC)c(OC)c2c(c1OC)n(C)c1c(c2=O)cccc1
InChI	1/C18H19NO5/c1-19-11-9-7-6-8-10(11)14(20)12-13(19)16(22-3)18(24-5)17(23-4)15(12)21-2/h6-9H,1-5H3
InChI_3D	1S/C18H19NO5/c1-19-11-9-7-6-8-10(11)14(20)12-13(19)16(22-3)18(24-5)17(23-4)15(12)21-2/h6-9H,1-5H3
AuxInfo	1/0/N:14,15,16,17,18,1,2,3,4,5,7,6,8,13,9,10,11,12,19,20,21,22,23,24/rA:43nCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;s6;s8;d9;d10s11;s5s6;;;;;;s7s8s14;d13;s9s15;s10s16;s11s17;s12s18;s1;s2;s3;s4;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;0,-1.0057,0;.8679,.5079,0;.8679,-1.5033,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.3415,.5094,0;4.3422,-1.5068,0;5.2154,.0028,0;5.2158,-1.0053,0;2.6012,.5067,0;2.6029,-2.5046,0;3.4716,2.7579,0;5.2059,-3.7577,0;6.0824,1.5022,0;6.9479,-1.0071,0;2.6038,-1.5046,0;2.5985,1.5067,0;4.3385,2.2594,0;4.3404,-3.2568,0;6.0818,.5022,0;6.0813,-1.5062,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;.8677,-2.0033,0;3.1029,-2.5051,0;2.1029,-2.5041,0;2.6024,-3.0046,0;3.7208,3.1913,0;3.2223,2.3245,0;3.0381,3.0071,0;5.4564,-3.3249,0;4.9555,-4.1904,0;5.6387,-4.0081,0;5.5824,1.5026,0;6.5824,1.5019,0;6.0828,2.0022,0;6.6983,-.5738,0;7.1974,-1.4404,0;7.3811,-.7575,0;
Duplicates	ChEBI6734
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6734.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6734.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6734.sdf